1-(3-aminophenyl)-2-methoxyethan-1-ol

• ChemBase ID: 267290
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(cc(N)ccc1)C(O)COC
• Canonical SMILES: COCC(c1cccc(c1)N)O
• InChI: InChI=1S/C9H13NO2/c1-12-6-9(11)7-3-2-4-8(10)5-7/h2-5,9,11H,6,10H2,1H3
• InChIKey: WTTKGMCTZKJJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-2-methoxyethan-1-ol
• IUPAC Traditional name: 1-(3-aminophenyl)-2-methoxyethanol
• Synonyms: 1-(3-aminophenyl)-2-methoxyethan-1-ol

Database IDs

• MDL Number: MFCD16547550
• PubChem SID: 164323200
• PubChem CID: 47002983

CALCULATED PROPERTIES

• Acid pKa: 13.770529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37066838
• LogD (pH = 7.4): 0.38951576
• Log P: 0.38976166
• Molar Refractivity: 48.288 cm^3
• Polarizability: 18.297688 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%